Molecule Type | heteromolecule |
Residue Name (RNME) | 9BJD |
Formula | C24H32O15 |
IUPAC InChI Key | UGXQOOQUZRUVSS-HHVQDXLQSA-N |
IUPAC InChI | InChI=1S/C24H32O15/c25-7-13(28)18(31)15(8-26)37-23-21(34)22(14(29)9-36-23)39-24-20(33)19(32)16(38-24)10-35-17(30)6-3-11-1-4-12(27)5-2-11/h1-7,13-16,18-24,26-29,31-34H,8-10H2/b6-3+/t13-,14+,15+,16+,18-,19+,20+,21+,22-,23+,24-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC(=O)/C=C/c1ccc(cc1)O)O)CO)O)O |
Number of atoms | 71 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249654 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:07:07 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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